N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine

C13H17BrN2S — CID 66401605

IUPACN-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c1-10(2)15-8-11-4-3-7-16(11)9-12-5-6-13(14)17-12/h3-7,10,15H,8-9H2,1-2H3
InChIKeyJLJBPNZMLDFZER-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.86
Rot. Bonds5

About N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine

N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine (PubChem CID 66401605) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
PubChem CID66401605
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC NameN-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c1-10(2)15-8-11-4-3-7-16(11)9-12-5-6-13(14)17-12/h3-7,10,15H,8-9H2,1-2H3
InChIKeyJLJBPNZMLDFZER-UHFFFAOYSA-N
XLogP3.86
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66403749
N-[[1-(2-methylpropyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400804
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 79702656
N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66402190
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
N-[[1-(2-piperidin-1-ylethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66401991
N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401799
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 115332676
N-[(1-ethylpyrrol-2-yl)methyl]-3-methylbutan-2-amine
CID 66411115

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine (CID 66401605) is N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine is CC(C)NCc1cccn1Cc1ccc(Br)s1.
What is the InChIKey of N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The InChIKey is JLJBPNZMLDFZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-10(2)15-8-11-4-3-7-16(11)9-12-5-6-13(14)17-12/h3-7,10,15H,8-9H2,1-2H3.
What are the key properties of N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine has a molecular weight of 313.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 66401605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).